SKM 2021 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 8: Poster Session II
HL 8.27: Poster
Dienstag, 28. September 2021, 10:00–13:00, P
Polarons and Dynamic Disorder in Halide Perovskites: a Tight Binding Approach — •Maximilian. J. Schilcher1, Matthew. Z. Mayers2, Paul. J. Robinson2, David. J. Abramovitch3, Liang. Z. Tan4, Andrew. M. Rappe5, David. R. Reichman2, and David. A. Egger1 — 1Technical University of Munich, Germany — 2Columbia University, USA — 3University of California Berkeley, USA — 4Lawrence Berkeley National Laboratory, USA — 5University of Pennsylvania, USA
Unusual experimental observations of halide perovskites (HaPs) are often explained by polaronic effects. However, the standard polaron picture in its simplest form cannot properly rationalize some of the key carrier-transport features of HaPs. We propose to augment it by a complementary concept based on dynamic disorder [1], taking into account the slow, anharmonic lattice dynamics and incoherent nature of carrier relaxation in HaPs. This approach can be tackled computationally in the framework of a tight-binding (TB) model [2], allowing for modeling large-scale system sizes and temperature-dependent optoelectronic properties. We demonstrate that in this way, we can, e.g., elucidate on the influence of dynamic disorder around room temperature on the band gaps in a variety of HaPs.
[1] M. J. Schilcher et al., ACS Energy Lett. 6, 2162-2173 (2021).
[2] M. Z. Mayers et al., Nano Lett. 18, 8041-8046 (2018).